(2S,6R)-2-methyl-6-(5-methyl-1H-pyrazol-4-yl)-4-[4-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]morpholine

C21H20F3N7O — CID 139344763

IUPAC(2S,6R)-2-methyl-6-(5-methyl-1H-pyrazol-4-yl)-4-[4-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]morpholine
SMILESCc1[nH]ncc1[C@@H]1CN(c2nccc(-c3cnc4ccc(C(F)(F)F)cn34)n2)C[C@H](C)O1
InChIInChI=1S/C21H20F3N7O/c1-12-9-30(11-18(32-12)15-7-27-29-13(15)2)20-25-6-5-16(28-20)17-8-26-19-4-3-14(10-31(17)19)21(22,23)24/h3-8,10,12,18H,9,11H2,1-2H3,(H,27,29)/t12-,18-/m0/s1
InChIKeyQENQLEGUAONWTI-SGTLLEGYSA-N
MW443.43 g/mol
LogP3.81
Rot. Bonds3

About (2S,6R)-2-methyl-6-(5-methyl-1H-pyrazol-4-yl)-4-[4-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]morpholine

(2S,6R)-2-methyl-6-(5-methyl-1H-pyrazol-4-yl)-4-[4-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]morpholine (PubChem CID 139344763) has the molecular formula C21H20F3N7O and a molecular weight of 443.43 g/mol. Its IUPAC name is (2S,6R)-2-methyl-6-(5-methyl-1H-pyrazol-4-yl)-4-[4-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]morpholine.

Molecular Properties

Compound Name(2S,6R)-2-methyl-6-(5-methyl-1H-pyrazol-4-yl)-4-[4-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]morpholine
PubChem CID139344763
Molecular FormulaC21H20F3N7O
Molecular Weight443.43 g/mol
Exact Mass443.17
IUPAC Name(2S,6R)-2-methyl-6-(5-methyl-1H-pyrazol-4-yl)-4-[4-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]morpholine
SMILESCc1[nH]ncc1[C@@H]1CN(c2nccc(-c3cnc4ccc(C(F)(F)F)cn34)n2)C[C@H](C)O1
InChIInChI=1S/C21H20F3N7O/c1-12-9-30(11-18(32-12)15-7-27-29-13(15)2)20-25-6-5-16(28-20)17-8-26-19-4-3-14(10-31(17)19)21(22,23)24/h3-8,10,12,18H,9,11H2,1-2H3,(H,27,29)/t12-,18-/m0/s1
InChIKeyQENQLEGUAONWTI-SGTLLEGYSA-N
XLogP3.81
TPSA84.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.43
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,6R)-2-methyl-6-(5-methyl-1H-pyrazol-4-yl)-4-[4-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]morpholine?
The IUPAC name of (2S,6R)-2-methyl-6-(5-methyl-1H-pyrazol-4-yl)-4-[4-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]morpholine (CID 139344763) is (2S,6R)-2-methyl-6-(5-methyl-1H-pyrazol-4-yl)-4-[4-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]morpholine.
What is the SMILES notation for (2S,6R)-2-methyl-6-(5-methyl-1H-pyrazol-4-yl)-4-[4-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]morpholine?
The canonical SMILES for (2S,6R)-2-methyl-6-(5-methyl-1H-pyrazol-4-yl)-4-[4-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]morpholine is Cc1[nH]ncc1[C@@H]1CN(c2nccc(-c3cnc4ccc(C(F)(F)F)cn34)n2)C[C@H](C)O1.
What is the InChIKey of (2S,6R)-2-methyl-6-(5-methyl-1H-pyrazol-4-yl)-4-[4-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]morpholine?
The InChIKey is QENQLEGUAONWTI-SGTLLEGYSA-N. The full InChI is InChI=1S/C21H20F3N7O/c1-12-9-30(11-18(32-12)15-7-27-29-13(15)2)20-25-6-5-16(28-20)17-8-26-19-4-3-14(10-31(17)19)21(22,23)24/h3-8,10,12,18H,9,11H2,1-2H3,(H,27,29)/t12-,18-/m0/s1.
What are the key properties of (2S,6R)-2-methyl-6-(5-methyl-1H-pyrazol-4-yl)-4-[4-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]morpholine?
(2S,6R)-2-methyl-6-(5-methyl-1H-pyrazol-4-yl)-4-[4-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]morpholine has a molecular weight of 443.43 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-2-methyl-6-(5-methyl-1H-pyrazol-4-yl)-4-[4-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]morpholine is sourced from PubChem (CID 139344763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).